ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C15H21NO2 — CID 163831098

IUPACethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCOC(=O)C1(N)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H21NO2/c1-2-18-14(17)15(16)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,2,5-7,16H2,1H3
InChIKeyODSAFIKTKHCGCY-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.73
Rot. Bonds2

About ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 163831098) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID163831098
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCOC(=O)C1(N)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H21NO2/c1-2-18-14(17)15(16)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,2,5-7,16H2,1H3
InChIKeyODSAFIKTKHCGCY-UHFFFAOYSA-N
XLogP1.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 163831098) is ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCOC(=O)C1(N)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ODSAFIKTKHCGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-18-14(17)15(16)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,2,5-7,16H2,1H3.
What are the key properties of ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 163831098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).